2-chloro(2H2)ethan(2H)oic acid

• ChemBase ID: 139724
• Molecular Formular: C2H3ClO2
• Molecular Mass: 94.49702
• Monoisotopic Mass: 93.98215702
• SMILES: C(C(=O)O)Cl
• Canonical SMILES: OC(=O)CCl
• InChI: InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
• InChIKey: FOCAUTSVDIKZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(^2H₂)ethan(^2H)oic acid
• IUPAC Traditional name: chloro(^2H₂)ethan(^2H)oic acid
• Synonyms: Chloroacetic acid-d3; 氯乙酸-d3

Database IDs

• CAS Number: 1796-85-6
• MDL Number: MFCD00143952
• PubChem SID: 162233972
• PubChem CID: 58371995

CALCULATED PROPERTIES

• Acid pKa: 3.05571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0975466
• LogD (pH = 7.4): -3.1535952
• Log P: 0.3139981
• Molar Refractivity: 17.3969 cm^3
• Polarizability: 7.2072854 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63 °C(lit.)
• Boiling Point: 189 °C(lit.)
• Flash Point: 126 °C; 258.8 °F
• Density: 1.630 g/mL
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1751
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34-50
• Safety Statements: 26-36/37/39-45-61-63
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 1751 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 97.46 by atom % calculation
• Linear Formula: ClCD2CO2D

DETAILS

Sigma Aldrich - 615404

Packaging
5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.